N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

C34H34FN3O5 — CID 10008455

IUPACN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc(CCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C34H34FN3O5/c1-38(20-22-14-16-28(41-2)30(19-22)43-4)17-7-8-21-13-15-27(29(18-21)42-3)36-34(40)25-11-5-9-23-31(25)37-32-24(33(23)39)10-6-12-26(32)35/h5-6,9-16,18-19H,7-8,17,20H2,1-4H3,(H,36,40)(H,37,39)
InChIKeyBESYCJRUPXCAQN-UHFFFAOYSA-N
MW583.66 g/mol
LogP6.16
Rot. Bonds11

About N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10008455) has the molecular formula C34H34FN3O5 and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
PubChem CID10008455
Molecular FormulaC34H34FN3O5
Molecular Weight583.66 g/mol
Exact Mass583.25
IUPAC NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc(CCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C34H34FN3O5/c1-38(20-22-14-16-28(41-2)30(19-22)43-4)17-7-8-21-13-15-27(29(18-21)42-3)36-34(40)25-11-5-9-23-31(25)37-32-24(33(23)39)10-6-12-26(32)35/h5-6,9-16,18-19H,7-8,17,20H2,1-4H3,(H,36,40)(H,37,39)
InChIKeyBESYCJRUPXCAQN-UHFFFAOYSA-N
XLogP6.16
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (CID 10008455) is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is COc1cc(CCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12.
What is the InChIKey of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is BESYCJRUPXCAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O5/c1-38(20-22-14-16-28(41-2)30(19-22)43-4)17-7-8-21-13-15-27(29(18-21)42-3)36-34(40)25-11-5-9-23-31(25)37-32-24(33(23)39)10-6-12-26(32)35/h5-6,9-16,18-19H,7-8,17,20H2,1-4H3,(H,36,40)(H,37,39).
What are the key properties of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 583.66 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10008455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).